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Information card for entry 4029897
Preview
| Coordinates | 4029897.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 N6 |
|---|---|
| Calculated formula | C4 N6 |
| SMILES | C(#N)c1nnc(C#N)nn1 |
| Title of publication | Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors. |
| Authors of publication | Vo, Hoa-Lan; Arthur, Jordan L.; Capdevila-Cortada, Marçal; Lapidus, Saul H.; Stephens, Peter W.; Novoa, Juan J.; Arif, Atta M.; Nagi, Ramneet K.; Bartl, Michael H.; Miller, Joel S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 17 |
| Pages of publication | 8189 - 8201 |
| a | 6.6745 ± 0.0005 Å |
| b | 9.0337 ± 0.0005 Å |
| c | 9.4283 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 568.48 ± 0.06 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 2 |
| Space group number | 64 |
| Hermann-Mauguin space group symbol | C m c a |
| Hall space group symbol | -C 2ac 2 |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0828 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029897.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029897.cif |
| 124733 | 2014-10-06 | cif/ Updating files of 4029897, 4029898 Original log message: Adding full bibliography for 4029897--4029898.cif. |
4029897.cif |
| 122548 | 2014-08-27 | cif/ Adding structures of 4029897, 4029898 via cif-deposit CGI script. |
4029897.cif |
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